N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide

C34H43N3O4 — CID 25019027

About N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide

N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide (PubChem CID 25019027) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide
• PubChem CID: 25019027
• Molecular Formula: C34H43N3O4
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide
• SMILES: CCCOc1ccc(CN(C(=O)COc2ccc(CNCCc3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1C
• InChI: InChI=1S/C34H43N3O4/c1-3-21-40-32-17-14-29(22-26(32)2)24-37(31-11-7-8-19-36-34(31)39)33(38)25-41-30-15-12-28(13-16-30)23-35-20-18-27-9-5-4-6-10-27/h4-6,9-10,12-17,22,31,35H,3,7-8,11,18-21,23-25H2,1-2H3,(H,36,39)/t31-/m0/s1
• InChIKey: OEQJQGOYHKGXKC-HKBQPEDESA-N
• XLogP: 5.19
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide?

The IUPAC name of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide (CID 25019027) is N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide.

What is the SMILES notation for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide?

The canonical SMILES for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide is CCCOc1ccc(CN(C(=O)COc2ccc(CNCCc3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1C.

What is the InChIKey of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide?

The InChIKey is OEQJQGOYHKGXKC-HKBQPEDESA-N. The full InChI is InChI=1S/C34H43N3O4/c1-3-21-40-32-17-14-29(22-26(32)2)24-37(31-11-7-8-19-36-34(31)39)33(38)25-41-30-15-12-28(13-16-30)23-35-20-18-27-9-5-4-6-10-27/h4-6,9-10,12-17,22,31,35H,3,7-8,11,18-21,23-25H2,1-2H3,(H,36,39)/t31-/m0/s1.

What are the key properties of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide?

N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide has a molecular weight of 557.74 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 25019027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).